CAS 367-57-7 1,1,1-Trifluoro-2,4-pentanedione (HCID 73943)

概要

structure in first source

名称と識別子

優先名称: 1,1,1-Trifluoro-2,4-pentanedione
IUPAC: 1,1,1-trifluoropentane-2,4-dione
現地名: トリフルオロアセチルアセトン
英語名: 1,1,1-Trifluoro-2,4-pentanedione
分子式: C5H5F3O2
分子量: 154.09

名称と別名

367-57-71,1,1-Trifluoro-2,4-pentanedione1,1,1-Trifluoropentane-2,4-dioneTrifluoroacetylacetone1,1,1-Trifluoroacetylacetone2,4-Pentanedione, 1,1,1-trifluoro-9N20A8G8SWtrifluoro-acetylacetoneNSC-9455DTXSID3059896TFAA cpdRefChem:70855

名称をさらに表示

トリフルオロアセチルアセトン1,1,1-トリフルオロ-2,4-ペンタンジオン1,1,1-トリフルオロアセチルアセトン1,1,1-トリフルオロ-2,4-ペンタジオン5,5,5-トリフルオロ-2,4-ペンタンジオン1-(トリフルオロアセチル)アセトン1,1,1-トリフルオロペンタン-2,4-ジオン(トリフルオロアセチル)アセトン1,1,1‐トリフルオロ‐2,4‐ペンタンジオン1,1,1-トリフルオロアセチルアセトン, min. 98%tfacacTfpd-H(TrifluorAKOS MSC-0319CF3COH=CHCOCH31,1,1-Trifluoro-2,4-Trifluoro-2,4-pentaneuoro-2,4-pentanedione

DTXCID10392181,1,1-TFAA206-698-5(Trifluoroacetyl)acetoneAcetyl trifluoroacetoneMFCD000004271,1,1-Trifluoro-2,4-pentadionealpha,alpha,alpha-Trifluoroacetylacetone

データベース識別子

CAS: 367-57-7
PubChem CID: 73943
DTXSID: DTXSID3059896
ChEMBL: CHEMBL106855
UNII: 9N20A8G8SW
EC Number: 206-698-5
Nikkaji: J142.987F

物性

構造計算による物性

XLogP: 0.9
極性表面積: 34.1 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 159

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Ketones

SpringerMaterials PropertiesSchoenflies notation

Physical DescriptionClear liquid; [Sigma-Aldrich MSDS]

物理化学的性質

沸点: 105 · 105-107 °C (lit.)
比重(密度): 1.27 g/mL · 1.27 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.388(lit.)
闪点: 79 °F · 79 °F
貯蔵温度: 2 · 2-8°C
外見: 液体
酸解離定数(Pka): 6.69 · 6.69±0.10(Predicted)
比重: 1.27 · 1.270
色: 濃い茶黄色
水溶解度: わずかに溶ける
BRN: 1705177 · 1705177
InChI: InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3
InChIKey: SHXHPUAKLCCLDV-UHFFFAOYSA-N
SMILES: C(F)(F)(F)C(=O)CC(=O)C
CAS データベース: 367 · 367-57-7(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,4-Pentanedione, 1,1,1-trifluoro-(367-57-7)
EPAの化学物質情報: 2 · 2,4-Pentanedione, 1,1,1-trifluoro- (367-57-7)

化学的性質

化学的特性Clear light yellow to orange liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: 2,4-Pentanedione, 1,1,1-trifluoro-

1,1,1-Trifluoro-2,4-pentanedione: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; Harmful by ingestion and skin absorption; [Sigma-Aldrich MSDS] See 1,1,1,5,5,5-Hexafluoroacetylacetone and 1,4-Dibromo-2,3-butanedione.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 1224 3/PG 3
hs_code: 29147090
risk_code: 10-20/21/22-36/37/38
消防法: 危-4-2-III
hazard_code: Xn,F,Xi
hazard_note: Flammable/Irritant
safety_code: 36/37-36/37/39-26-16
hazard_class: 3
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing Information2,4-Pentanedione, 1,1,1-trifluoro-: ACTIVE

応用分野

使用1,1,1-Trifluoro-2,4-pentanedione has been used as reagent in the preparation of 2-alkylcarbonyl and 2-benzoyl-3-trifluoromethylquinoxaline 1,4-di-N-oxide derivatives.

一般的な説明1,1,1-Trifluoro-2,4-pentanedione is known as trifluoro-acetylacetone (TFAA). Molecular structure of 1,1,1-trifluoro-pentane-2,4-dione has been investigated by Density Functional Theory (DFT) calculations.